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CAS Number: 17598-02-6
SMILES : COc1ccc2C=CC(C)(C)Oc2c1
CHEM : 2,2-Dimethyl-7-methoxybenzopyran
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.74
Log Kow (Exper. database match) = 3.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00516 (Modified Grain method)
VP (Pa, 25 deg C) : 0.688 (Modified Grain method)
BP (exp database): 68 @ 0.1 mm Hg deg C
Subcooled liquid VP: 0.0106 mm Hg (25 deg C, Mod-Grain method)
: 1.42 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 67.52
log Kow used: 3.35 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.633 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.87E-006 atm-m3/mole (8.99E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.913E-005 atm-m3/mole (1.938E+000 Pa-m3/mole)
VP: 0.00516 mm Hg (source: MPBPVP)
WS: 67.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (exp database)
Log Kaw used: -3.441 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7369
Biowin2 (Non-Linear Model) : 0.9561
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4504 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5741 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6425
Biowin6 (MITI Non-Linear Model): 0.6350
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1858
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.41 Pa (0.0106 mm Hg)
Log Koa (Koawin est ): 6.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-006
Octanol/air (Koa) model: 1.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-005
Mackay model : 0.00017
Octanol/air (Koa) model: 0.000121
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 258.1816 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.828 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.000123 (Junge-Pankow, Mackay avg)
0.000121 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 484.1 L/kg (MCI method)
Log Koc: 2.685 (MCI method)
Koc : 776.1 L/kg (Kow method)
Log Koc: 2.890 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.877 (BCF = 75.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3694 days (HL = 2.341 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.282 (BCF = 191.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.282 (BAF = 191.4)
log Kow used: 3.35 (expkow database)
Volatilization from Water:
Henry LC: 8.87E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 92.45 hours (3.852 days)
Half-Life from Model Lake : 1124 hours (46.84 days)
Removal In Wastewater Treatment:
Total removal: 10.47 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.86 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0467 0.924 1000
Water 18.8 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.504 8.1e+003 0
Persistence Time: 1e+003 hr